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63059-65-4 | 2-[3-[3-[1,5-dihydro-3-methyl-5-oxo-1-(4-sulphophenyl)-4H-pyrazol-4-ylidene]-5,5-dimethylcyclohex-1-en-1-yl]prop-2-enylidene]-2H-benzoxazole-3-propylsulphonic acid
CAS No: 63059-65-4 Catalog No: AG00EU15 MDL No:
Product Description
Catalog Number:
AG00EU15
Chemical Name:
2-[3-[3-[1,5-dihydro-3-methyl-5-oxo-1-(4-sulphophenyl)-4H-pyrazol-4-ylidene]-5,5-dimethylcyclohex-1-en-1-yl]prop-2-enylidene]-2H-benzoxazole-3-propylsulphonic acid
CAS Number:
63059-65-4
IUPAC Name:
4-[(4E)-4-[5,5-dimethyl-3-[(E,3Z)-3-[3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]prop-1-enyl]cyclohex-2-en-1-ylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid
InChI:
InChI=1S/C31H33N3O8S2/c1-21-29(30(35)34(32-21)24-12-14-25(15-13-24)44(39,40)41)23-18-22(19-31(2,3)20-23)8-6-11-28-33(16-7-17-43(36,37)38)26-9-4-5-10-27(26)42-28/h4-6,8-15,18H,7,16-17,19-20H2,1-3H3,(H,36,37,38)(H,39,40,41)/b8-6+,28-11-,29-23-
InChI Key:
JEBBXXFVVHQLAN-QGOMBULCSA-N
EC Number:
263-832-5
Properties
Complexity:
1500
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
3
Exact Mass:
639.171g/mol
Formal Charge:
0
Heavy Atom Count:
44
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
639.738g/mol
Monoisotopic Mass:
639.171g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
171A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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